ArticleADMET & DMPK2020
Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database.
Article in ADMET & DMPK, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
25 citing papers in PubMed.
- Physiologically Based Pharmacokinetic Modeling for Mechanistic Analysis of Food Effects: A Case Study with Radotinib.Pharmaceutical research · 2026Article
- An Interactive Constraint-Based Decision-Support Tool for Pharmaceutical Formulation Development.Pharmaceutics · 2026Article
- Prediction of intrinsic solubility for drug-like organic compounds using automated network optimizer (ANO) for physicochemical feature and hyperparameter optimization.Journal of cheminformatics · 2026Article
- Application of high-precision solubility prediction models in the assisted design of drug-like compounds.Molecular diversity · 2026Article
- Rethinking the AI Paradigm for Solubility Prediction of Drug‑Like Compounds with Dual-Perspective Modeling and Experimental Validation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Advancing Aqueous Solubility Prediction: A Machine Learning Approach for Organic Compounds Using a Curated Data Set.Journal of chemical information and modeling · 2025Article
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- Machine Learning-Based Prediction of Drug Solubility in Lipidic Environments: The Sol_ME Tool for Optimizing Lipid-Based Formulations with a Preliminary Apalutamide Case Study.AAPS PharmSciTech · 2025Article
- Establishing a Pharmacoinformatics Repository of Approved Medicines: A Database to Support Drug Product Development.Molecular pharmaceutics · 2025Article
- Identification of AChE targeted therapeutic compounds for Alzheimer's disease: an in-silico study with DFT integration.Scientific reports · 2024Article
- Effect of Data Quality and Data Quantity on the Estimation of Intrinsic Solubility: Analysis Based on a Single-Source Data Set.Molecular pharmaceutics · 2024Article
- Will we ever be able to accurately predict solubility?Scientific data · 2024Article
- Designing solvent systems using self-evolving solubility databases and graph neural networks.Chemical science · 2024Article
- Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models.Journal of chemical information and modeling · 2023Article
- Review
- Intrinsic Aqueous Solubility: Mechanistically Transparent Data-Driven Modeling of Drug Substances.Pharmaceutics · 2022Article
- DFT, ADMET and Molecular Docking Investigations for the Antimicrobial Activity of 6,6'-Diamino-1,1',3,3'-tetramethyl-5,5'-(4-chlorobenzylidene)bis[pyrimidine-2,4(1H,3H)-dione].Molecules (Basel, Switzerland) · 2022Article
- Application of Artificial Neural Networks to Predict the Intrinsic Solubility of Drug-Like Molecules.Pharmaceutics · 2021Article
- Novel and versatile artificial intelligence algorithms for investigating possible GHSR1α and DRD1 agonists for Alzheimer's disease.RSC advances · 2021Article
- Article
Corrections and comments
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Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The accurate prediction of solubility of drugs is still problematic. It was thought for a long time that shortfalls had been due the lack of high-quality solubility data from the chemical space of drugs. This study considers the quality of solubility data, particularly of ionizable drugs. A database is described, comprising 6355 entries of intrinsic solubility for 3014 different molecules, drawing on 1325 citations. In an earlier publication, many factors affecting the quality of the measurement had been discussed, and suggestions were offered to improve ways of extracting more reliable information from legacy data. Many of the suggestions have been implemented in this study. By correcting solubility for ionization (i.e., deriving intrinsic solubility, S
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.